FMO DATABASE

FMODB ID: 3962L

Calculation Name: 1AZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P00771

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2541498.31535
FMO2-HF: Nuclear repulsion	2457962.452566
FMO2-HF: Total energy	-83535.862784
FMO2-MP2: Total energy	-83776.683951

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-33.467	-15.428	23.118	-12.611	-28.539	-0.111

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	18	GLY	0	0.034	0.012	3.691	-0.323	1.287	0.006	-0.698	-0.918	0.002
4	A	19	GLY	0	0.010	0.010	2.851	-0.382	0.102	0.109	-0.180	-0.413	0.001
5	A	20	VAL	0	-0.097	-0.038	3.792	-0.106	-0.022	-0.002	0.042	-0.125	0.000
6	A	21	GLU	-1	-0.848	-0.918	4.884	1.524	1.613	-0.001	-0.003	-0.084	0.000
7	A	22	ALA	0	0.007	0.005	6.507	-0.266	-0.266	0.000	0.000	0.000	0.000
8	A	23	VAL	0	0.006	-0.006	8.171	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.064	0.034	11.369	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	25	ASN	0	-0.006	-0.018	12.343	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.094	-0.057	10.880	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	27	TRP	0	-0.005	-0.005	7.697	-0.119	-0.119	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.030	0.018	10.794	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	29	HIS	0	-0.004	0.009	9.718	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.030	-0.002	6.308	-0.080	-0.080	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.015	0.010	10.150	0.049	0.049	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.000	0.007	9.619	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.020	-0.014	11.031	0.052	0.052	0.000	0.000	0.000	0.000
19	A	34	PHE	0	0.031	0.012	13.001	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.012	-0.007	14.550	0.019	0.019	0.000	0.000	0.000	0.000
21	A	37	ASP	-1	-0.764	-0.884	17.317	-0.138	-0.138	0.000	0.000	0.000	0.000
22	A	38	ASP	-1	-0.933	-0.970	18.956	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	39	MET	0	-0.122	-0.051	18.031	0.005	0.005	0.000	0.000	0.000	0.000
24	A	40	TYR	0	-0.039	-0.025	14.238	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	41	PHE	0	-0.007	-0.001	7.160	0.063	0.063	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.111	-0.041	9.344	-0.194	-0.194	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.063	0.035	7.473	0.094	0.094	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.041	0.011	8.513	0.013	0.013	0.000	0.000	0.000	0.000
29	A	45	SER	0	-0.052	-0.016	9.811	0.048	0.048	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.023	0.006	12.002	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	47	ILE	0	0.008	-0.008	15.299	0.014	0.014	0.000	0.000	0.000	0.000
32	A	48	SER	0	-0.003	-0.015	17.604	0.008	0.008	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.041	0.005	20.321	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	50	GLU	-1	-0.838	-0.881	22.463	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	51	TRP	0	0.009	0.012	20.089	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.012	0.008	14.027	0.012	0.012	0.000	0.000	0.000	0.000
37	A	53	LEU	0	0.003	0.007	13.379	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.032	-0.002	11.312	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.048	0.024	11.351	0.026	0.026	0.000	0.000	0.000	0.000
40	A	56	ALA	0	-0.010	0.001	13.209	0.006	0.006	0.000	0.000	0.000	0.000
41	A	57	HIS	1	0.823	0.880	11.235	0.526	0.526	0.000	0.000	0.000	0.000
42	A	59	MET	0	-0.017	-0.008	14.831	0.033	0.033	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.903	-0.934	18.193	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	61	GLY	0	0.001	0.002	20.678	0.017	0.017	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.050	-0.009	19.679	0.005	0.005	0.000	0.000	0.000	0.000
46	A	61	GLY	0	-0.048	-0.029	21.827	0.012	0.012	0.000	0.000	0.000	0.000
47	A	62	PHE	0	-0.100	-0.057	21.476	0.010	0.010	0.000	0.000	0.000	0.000
48	A	63	VAL	0	0.031	0.008	16.721	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.830	-0.905	18.637	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.021	-0.005	15.008	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.008	-0.004	13.864	0.021	0.021	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.012	-0.017	13.940	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.048	0.020	14.931	0.006	0.006	0.000	0.000	0.000	0.000
54	A	70	ALA	0	-0.001	0.012	12.232	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	HIS	0	-0.095	-0.066	9.289	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	72	ASN	0	0.025	-0.019	10.418	0.182	0.182	0.000	0.000	0.000	0.000
57	A	73	ILE	0	0.001	0.009	9.338	-0.117	-0.117	0.000	0.000	0.000	0.000
58	A	74	ARG	1	0.820	0.919	10.275	-0.339	-0.339	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.958	-0.968	15.186	0.331	0.331	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.930	-0.959	17.544	0.123	0.123	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.776	-0.862	15.012	0.389	0.389	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.026	-0.029	19.325	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.084	-0.052	17.140	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.056	-0.027	15.552	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.042	-0.019	18.265	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	82	THR	0	0.021	0.010	18.256	0.002	0.002	0.000	0.000	0.000	0.000
67	A	83	ILE	0	-0.073	-0.037	19.681	0.002	0.002	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.026	-0.012	20.499	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.046	-0.049	21.218	0.007	0.007	0.000	0.000	0.000	0.000
70	A	86	THR	0	0.000	-0.011	22.618	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.955	-0.961	23.704	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	88	PHE	0	0.033	-0.002	20.235	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	89	THR	0	-0.043	-0.001	21.501	0.001	0.001	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.019	0.010	19.261	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	91	HIS	0	0.034	0.013	20.310	0.012	0.012	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.812	-0.897	22.176	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.073	-0.038	24.594	0.005	0.005	0.000	0.000	0.000	0.000
78	A	94	TYR	0	-0.036	-0.029	18.138	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.032	-0.014	21.543	0.005	0.005	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.058	0.026	20.310	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	97	PHE	0	-0.087	-0.037	20.793	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.036	-0.028	21.383	0.000	0.000	0.000	0.000	0.000	0.000
83	A	99	ILE	0	0.016	0.020	15.082	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.039	0.032	17.592	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	ASN	0	-0.047	-0.063	19.392	0.004	0.004	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.703	-0.791	13.788	-0.349	-0.349	0.000	0.000	0.000	0.000
87	A	103	ILE	0	-0.060	-0.012	14.673	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	104	ALA	0	0.016	-0.001	15.819	0.014	0.014	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.043	-0.011	16.343	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	106	ILE	0	0.042	0.016	15.731	0.001	0.001	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.848	0.915	19.489	0.042	0.042	0.000	0.000	0.000	0.000
92	A	108	LEU	0	-0.021	-0.007	18.855	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	109	PRO	0	-0.010	-0.015	22.831	0.004	0.004	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.029	-0.015	25.650	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	PRO	0	-0.035	-0.011	24.974	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.030	0.018	20.935	0.006	0.006	0.000	0.000	0.000	0.000
97	A	113	THR	0	-0.052	-0.039	23.861	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.014	0.016	20.919	0.006	0.006	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.039	-0.028	20.601	0.006	0.006	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.043	-0.031	20.124	0.000	0.000	0.000	0.000	0.000	0.000
101	A	117	ALA	0	0.008	0.015	16.505	0.017	0.017	0.000	0.000	0.000	0.000
102	A	118	ILE	0	0.004	0.016	15.877	0.006	0.006	0.000	0.000	0.000	0.000
103	A	119	ALA	0	0.002	-0.008	16.615	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	120	THR	0	0.010	0.015	16.520	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	121	VAL	0	-0.025	0.001	12.524	0.015	0.015	0.000	0.000	0.000	0.000
106	A	122	GLY	0	-0.022	-0.006	15.593	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.054	0.013	16.087	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	124	PRO	0	0.006	0.003	16.132	0.009	0.009	0.000	0.000	0.000	0.000
109	A	125	SER	0	0.003	-0.004	19.025	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	127	THR	0	-0.053	-0.033	21.095	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.764	-0.840	17.939	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.023	-0.004	15.101	0.010	0.010	0.000	0.000	0.000	0.000
113	A	130	GLY	0	-0.010	0.005	17.762	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.032	0.022	17.273	0.004	0.004	0.000	0.000	0.000	0.000
115	A	133	GLY	0	-0.025	-0.006	16.509	0.008	0.008	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.078	-0.058	14.277	0.017	0.017	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.026	0.000	10.563	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	136	VAL	0	-0.026	-0.015	8.491	0.005	0.005	0.000	0.000	0.000	0.000
119	A	137	THR	0	0.001	-0.025	6.018	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	138	PRO	0	-0.029	0.006	2.411	-0.845	-0.195	0.601	-0.293	-0.957	0.003
121	A	139	THR	0	-0.008	-0.022	2.383	-1.977	-0.160	1.577	-1.251	-2.144	-0.009
122	A	140	GLY	0	0.000	-0.003	2.538	-1.860	-1.519	2.416	-0.351	-2.406	-0.010
123	A	141	TRP	0	-0.003	-0.014	3.191	1.746	2.054	0.139	0.333	-0.779	-0.002
124	A	142	GLY	0	0.029	0.018	2.777	0.519	1.152	0.094	-0.256	-0.472	0.000
125	A	143	LEU	0	-0.013	-0.020	3.343	2.197	2.822	0.110	-0.238	-0.497	-0.001
126	A	144	PRO	0	-0.002	0.004	2.469	-4.994	-3.393	1.055	-1.233	-1.423	-0.015
127	A	145	SER	0	-0.020	-0.034	3.878	-0.478	-0.396	0.001	-0.013	-0.070	0.000
128	A	146	ASP	-1	-0.771	-0.885	6.767	-0.974	-0.974	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.076	-0.033	9.056	0.092	0.092	0.000	0.000	0.000	0.000
130	A	148	ALA	0	-0.034	0.000	7.295	0.136	0.136	0.000	0.000	0.000	0.000
131	A	149	LEU	0	-0.046	-0.041	9.290	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	150	GLY	0	-0.011	-0.005	9.439	0.005	0.005	0.000	0.000	0.000	0.000
133	A	151	ILE	0	-0.045	-0.010	6.109	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.040	-0.030	4.882	0.055	0.055	0.000	0.000	0.000	0.000
135	A	153	ASP	-1	-0.872	-0.925	6.818	0.472	0.472	0.000	0.000	0.000	0.000
136	A	154	VAL	0	0.003	0.005	7.631	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.018	0.020	5.335	0.672	0.672	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.878	0.932	2.400	-5.200	-4.022	1.555	-0.934	-1.798	0.004
139	A	157	GLN	0	0.030	0.001	2.621	-3.080	-1.309	1.753	-0.883	-2.640	-0.013
140	A	158	VAL	0	-0.017	-0.006	2.341	0.560	-0.664	5.600	-0.617	-3.759	-0.003
141	A	159	ASP	-1	-0.839	-0.887	3.554	0.167	0.177	0.013	0.199	-0.222	0.000
142	A	160	VAL	0	-0.003	-0.010	6.149	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	161	PRO	0	-0.013	-0.003	8.768	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	162	ILE	0	0.044	0.027	11.751	-0.035	-0.035	0.000	0.000	0.000	0.000
145	A	163	MET	0	-0.038	-0.003	13.130	0.008	0.008	0.000	0.000	0.000	0.000
146	A	164	SER	0	-0.053	-0.067	15.822	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.018	-0.017	18.050	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	166	ALA	0	0.022	0.018	19.127	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.856	-0.899	18.422	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.022	-0.013	11.836	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.792	-0.904	17.461	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.055	-0.017	20.371	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.074	-0.028	16.813	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.086	-0.082	12.949	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	174	GLY	0	-0.027	-0.004	19.644	0.001	0.001	0.000	0.000	0.000	0.000
156	A	175	ILE	0	-0.056	-0.027	17.713	0.008	0.008	0.000	0.000	0.000	0.000
157	A	176	VAL	0	-0.062	-0.026	16.891	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	177	THR	0	-0.018	-0.013	19.287	0.022	0.022	0.000	0.000	0.000	0.000
159	A	178	ASP	-1	-0.897	-0.961	19.634	-0.106	-0.106	0.000	0.000	0.000	0.000
160	A	179	GLY	0	0.035	0.016	19.475	0.005	0.005	0.000	0.000	0.000	0.000
161	A	180	ASN	0	-0.033	0.000	15.129	0.002	0.002	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.007	0.009	12.260	0.027	0.027	0.000	0.000	0.000	0.000
163	A	183	ILE	0	0.008	0.018	7.313	0.046	0.046	0.000	0.000	0.000	0.000
164	A	184	ASP	-1	-0.809	-0.894	10.609	-0.207	-0.207	0.000	0.000	0.000	0.000
165	A	185	SER	0	0.006	0.000	7.940	0.059	0.059	0.000	0.000	0.000	0.000
166	A	186	THR	0	-0.026	-0.049	9.261	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.067	-0.036	11.097	0.038	0.038	0.000	0.000	0.000	0.000
168	A	188	GLY	0	0.012	0.019	8.929	0.043	0.043	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.762	0.865	5.378	0.104	0.104	0.000	0.000	0.000	0.000
170	A	189	GLY	0	0.094	0.036	3.906	0.016	0.250	-0.001	-0.056	-0.177	0.000
171	A	190	THR	0	-0.093	-0.041	2.374	-3.776	-1.117	2.677	-2.205	-3.131	-0.013
172	A	191	CYS	0	-0.027	-0.015	3.420	0.376	0.691	0.013	0.156	-0.483	0.000
173	A	192	ASN	0	0.000	-0.029	5.060	-0.214	-0.101	-0.001	-0.001	-0.109	0.000
174	A	193	GLY	0	0.045	0.024	5.819	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	194	ASP	-1	-0.734	-0.876	2.366	-16.323	-11.790	5.406	-4.123	-5.816	-0.055
176	A	195	SER	0	-0.020	-0.013	4.860	0.589	0.652	-0.001	-0.005	-0.056	0.000
177	A	196	GLY	0	0.034	0.006	7.920	0.041	0.041	0.000	0.000	0.000	0.000
178	A	197	GLY	0	-0.014	0.006	5.208	0.121	0.121	0.000	0.000	0.000	0.000
179	A	198	PRO	0	-0.030	0.001	5.753	0.048	0.048	0.000	0.000	0.000	0.000
180	A	199	LEU	0	0.001	0.009	5.868	0.038	0.038	0.000	0.000	0.000	0.000
181	A	200	ASN	0	-0.010	-0.014	6.821	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	201	TYR	0	0.046	0.004	9.638	0.020	0.020	0.000	0.000	0.000	0.000
183	A	202	ASN	0	-0.049	-0.027	12.589	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.023	0.017	14.625	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.032	-0.007	14.939	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	209	THR	0	0.026	0.007	10.568	0.012	0.012	0.000	0.000	0.000	0.000
187	A	210	TYR	0	0.027	-0.009	11.846	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	211	GLY	0	-0.015	-0.011	11.160	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.003	0.021	9.236	0.010	0.010	0.000	0.000	0.000	0.000
190	A	213	THR	0	-0.032	-0.012	4.738	0.079	0.142	-0.001	-0.001	-0.060	0.000
191	A	214	SER	0	-0.042	-0.041	7.699	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	215	PHE	0	-0.008	-0.026	10.692	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.100	0.047	10.147	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.002	0.007	11.099	0.033	0.033	0.000	0.000	0.000	0.000
195	A	217	ALA	0	-0.002	-0.011	12.539	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	218	ALA	0	-0.077	-0.034	14.638	0.016	0.016	0.000	0.000	0.000	0.000
197	A	219	GLY	0	-0.002	0.007	11.465	0.052	0.052	0.000	0.000	0.000	0.000
198	A	221	GLU	-1	-0.877	-0.949	8.061	-0.498	-0.498	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.080	-0.037	9.546	0.134	0.134	0.000	0.000	0.000	0.000
200	A	223	GLY	0	-0.025	-0.002	11.185	0.067	0.067	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.024	-0.007	12.277	0.069	0.069	0.000	0.000	0.000	0.000
202	A	225	PRO	0	0.013	0.008	11.283	-0.063	-0.063	0.000	0.000	0.000	0.000
203	A	226	ASP	-1	-0.770	-0.831	6.848	-0.899	-0.899	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.010	-0.008	9.460	0.106	0.106	0.000	0.000	0.000	0.000
205	A	228	PHE	0	0.026	0.003	5.589	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	229	THR	0	-0.019	-0.032	11.008	0.034	0.034	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.767	0.863	13.278	0.109	0.109	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.031	0.010	13.388	0.006	0.006	0.000	0.000	0.000	0.000
209	A	232	THR	0	-0.034	-0.060	16.088	0.003	0.003	0.000	0.000	0.000	0.000
210	A	233	TYR	0	-0.042	-0.004	18.838	0.007	0.007	0.000	0.000	0.000	0.000
211	A	234	PHE	0	-0.019	-0.009	17.953	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	LEU	0	0.003	0.021	19.783	0.002	0.002	0.000	0.000	0.000	0.000
213	A	236	ASP	-1	-0.868	-0.936	21.995	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	237	TRP	0	-0.094	-0.038	19.271	0.002	0.002	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.045	0.012	17.747	0.001	0.001	0.000	0.000	0.000	0.000
216	A	239	GLN	0	-0.029	-0.013	21.911	0.006	0.006	0.000	0.000	0.000	0.000
217	A	240	THR	0	-0.088	-0.063	25.174	0.006	0.006	0.000	0.000	0.000	0.000
218	A	241	GLN	0	-0.023	-0.009	22.822	0.006	0.006	0.000	0.000	0.000	0.000
219	A	242	THR	0	-0.029	-0.014	21.336	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	GLY	0	-0.048	-0.010	24.519	0.006	0.006	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.051	-0.029	20.636	0.005	0.005	0.000	0.000	0.000	0.000
222	A	245	THR	0	0.013	0.012	23.786	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	246	PRO	0	-0.065	-0.026	21.762	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)